USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 ASN : amide:sc= 2.05 K(o=2,f=-16!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 172:sc=-0.000892 (180deg=-0.0961) USER MOD Single : A 1 CYS N :NH3+ -153:sc= 0.124 (180deg=0.00475) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.0327 K(o=-0.033,f=-2.4!) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= -0.0872 (180deg=-0.432) USER MOD Single : A 10 GLN : amide:sc= 1.65 K(o=1.6,f=-4.4!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 17 SER OG : rot -174:sc= 1.2 USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.103) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.179 9.566 3.842 1.00 0.00 N ATOM 2 CA CYS A 1 -4.590 8.402 3.091 1.00 0.00 C ATOM 3 C CYS A 1 -3.088 8.383 3.175 1.00 0.00 C ATOM 4 O CYS A 1 -2.449 9.379 3.516 1.00 0.00 O ATOM 5 CB CYS A 1 -4.952 8.497 1.549 1.00 0.00 C ATOM 6 SG CYS A 1 -4.522 10.086 0.719 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.141 9.326 4.156 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.588 9.779 4.671 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.216 10.398 3.219 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.005 7.503 3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.444 7.687 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.023 8.328 1.436 1.00 0.00 H new ATOM 13 N ARG A 2 -2.534 7.226 2.756 1.00 0.00 N ATOM 14 CA ARG A 2 -1.148 6.912 2.567 1.00 0.00 C ATOM 15 C ARG A 2 -0.781 7.067 1.092 1.00 0.00 C ATOM 16 O ARG A 2 -1.620 7.002 0.188 1.00 0.00 O ATOM 17 CB ARG A 2 -0.990 5.481 3.063 1.00 0.00 C ATOM 18 CG ARG A 2 0.446 4.974 3.078 1.00 0.00 C ATOM 19 CD ARG A 2 0.667 3.644 3.849 1.00 0.00 C ATOM 20 NE ARG A 2 -0.584 2.803 3.731 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.446 2.418 4.709 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.366 2.750 5.998 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.504 1.646 4.446 1.00 0.00 N ATOM 0 H ARG A 2 -3.125 6.427 2.526 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.479 7.577 3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.397 5.412 4.072 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.588 4.823 2.433 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.778 4.839 2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.081 5.742 3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.523 3.108 3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.889 3.847 4.897 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.812 2.481 2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.605 3.345 6.325 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.066 2.409 6.657 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.681 1.331 3.492 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.135 1.372 5.199 1.00 0.00 H new ATOM 37 N ILE A 3 0.518 7.313 0.805 1.00 0.00 N ATOM 38 CA ILE A 3 0.996 7.618 -0.528 1.00 0.00 C ATOM 39 C ILE A 3 1.767 6.469 -1.174 1.00 0.00 C ATOM 40 O ILE A 3 2.214 5.553 -0.478 1.00 0.00 O ATOM 41 CB ILE A 3 1.751 8.953 -0.524 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.959 8.990 0.446 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.705 10.057 -0.236 1.00 0.00 C ATOM 44 CD1 ILE A 3 3.862 10.209 0.220 1.00 0.00 C ATOM 0 H ILE A 3 1.255 7.301 1.510 1.00 0.00 H new ATOM 0 HA ILE A 3 0.129 7.738 -1.178 1.00 0.00 H new ATOM 0 HB ILE A 3 2.218 9.113 -1.496 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.595 8.998 1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.546 8.080 0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.197 11.030 -0.223 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.059 10.047 -1.014 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.239 9.873 0.732 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.691 10.183 0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.252 10.189 -0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.285 11.122 0.370 1.00 0.00 H new ATOM 71 N ASN A 5 4.658 4.153 -2.726 1.00 0.00 N ATOM 72 CA ASN A 5 6.014 3.753 -2.346 1.00 0.00 C ATOM 73 C ASN A 5 6.147 3.468 -0.862 1.00 0.00 C ATOM 74 O ASN A 5 7.048 2.738 -0.450 1.00 0.00 O ATOM 75 CB ASN A 5 7.262 4.472 -3.006 1.00 0.00 C ATOM 76 CG ASN A 5 7.945 5.671 -2.299 1.00 0.00 C ATOM 77 OD1 ASN A 5 9.082 5.558 -1.857 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.319 6.859 -2.207 1.00 0.00 N ATOM 0 HA ASN A 5 6.103 2.805 -2.877 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.027 3.711 -3.160 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.951 4.815 -3.993 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.791 7.652 -1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.372 6.966 -2.571 1.00 0.00 H new ATOM 85 N GLN A 6 5.220 4.010 -0.022 1.00 0.00 N ATOM 86 CA GLN A 6 5.178 3.735 1.412 1.00 0.00 C ATOM 87 C GLN A 6 4.539 2.376 1.713 1.00 0.00 C ATOM 88 O GLN A 6 3.754 1.820 0.946 1.00 0.00 O ATOM 89 CB GLN A 6 4.525 4.895 2.225 1.00 0.00 C ATOM 90 CG GLN A 6 5.558 5.898 2.811 1.00 0.00 C ATOM 91 CD GLN A 6 6.408 6.542 1.714 1.00 0.00 C ATOM 92 OE1 GLN A 6 5.837 7.186 0.847 1.00 0.00 O ATOM 93 NE2 GLN A 6 7.748 6.389 1.687 1.00 0.00 N ATOM 0 H GLN A 6 4.489 4.647 -0.337 1.00 0.00 H new ATOM 0 HA GLN A 6 6.213 3.678 1.750 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.832 5.435 1.580 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.938 4.472 3.040 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.035 6.675 3.369 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.207 5.381 3.517 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.214 5.849 2.416 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.295 6.813 0.938 1.00 0.00 H new ATOM 102 N LYS A 7 4.936 1.793 2.857 1.00 0.00 N ATOM 103 CA LYS A 7 4.606 0.457 3.325 1.00 0.00 C ATOM 104 C LYS A 7 3.200 0.254 3.913 1.00 0.00 C ATOM 105 O LYS A 7 2.717 1.065 4.701 1.00 0.00 O ATOM 106 CB LYS A 7 5.681 0.043 4.384 1.00 0.00 C ATOM 107 CG LYS A 7 6.983 -0.532 3.801 1.00 0.00 C ATOM 108 CD LYS A 7 7.819 0.420 2.926 1.00 0.00 C ATOM 109 CE LYS A 7 9.257 -0.068 2.702 1.00 0.00 C ATOM 110 NZ LYS A 7 10.002 -0.101 3.983 1.00 0.00 N ATOM 0 H LYS A 7 5.537 2.286 3.517 1.00 0.00 H new ATOM 0 HA LYS A 7 4.607 -0.173 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.926 0.915 4.990 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.243 -0.697 5.054 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.607 -0.873 4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.733 -1.411 3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.328 0.540 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.845 1.404 3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.244 -1.063 2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.764 0.590 1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.024 -0.098 3.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.754 0.734 4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.752 -0.963 4.508 1.00 0.00 H new ATOM 124 N CYS A 8 2.549 -0.884 3.539 1.00 0.00 N ATOM 125 CA CYS A 8 1.227 -1.314 4.001 1.00 0.00 C ATOM 126 C CYS A 8 1.021 -2.823 4.072 1.00 0.00 C ATOM 127 O CYS A 8 1.798 -3.652 3.597 1.00 0.00 O ATOM 128 CB CYS A 8 0.027 -0.713 3.174 1.00 0.00 C ATOM 129 SG CYS A 8 0.036 -0.955 1.358 1.00 0.00 S ATOM 0 H CYS A 8 2.961 -1.544 2.879 1.00 0.00 H new ATOM 0 HA CYS A 8 1.219 -0.912 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.896 -1.141 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.011 0.359 3.369 1.00 0.00 H new ATOM 134 N PHE A 9 -0.150 -3.147 4.668 1.00 0.00 N ATOM 135 CA PHE A 9 -0.776 -4.448 4.835 1.00 0.00 C ATOM 136 C PHE A 9 -1.950 -4.537 3.855 1.00 0.00 C ATOM 137 O PHE A 9 -2.806 -3.655 3.822 1.00 0.00 O ATOM 138 CB PHE A 9 -1.371 -4.710 6.275 1.00 0.00 C ATOM 139 CG PHE A 9 -0.395 -4.797 7.428 1.00 0.00 C ATOM 140 CD1 PHE A 9 1.005 -4.630 7.337 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.941 -5.087 8.696 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.819 -4.737 8.478 1.00 0.00 C ATOM 143 CE2 PHE A 9 -0.134 -5.203 9.837 1.00 0.00 C ATOM 144 CZ PHE A 9 1.249 -5.026 9.724 1.00 0.00 C ATOM 0 H PHE A 9 -0.728 -2.415 5.082 1.00 0.00 H new ATOM 0 HA PHE A 9 0.007 -5.186 4.663 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.082 -3.914 6.495 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.936 -5.642 6.241 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.455 -4.417 6.379 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.008 -5.223 8.790 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.886 -4.596 8.393 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.577 -5.427 10.796 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.877 -5.112 10.598 1.00 0.00 H new ATOM 154 N GLN A 10 -2.069 -5.644 3.078 1.00 0.00 N ATOM 155 CA GLN A 10 -3.143 -5.948 2.110 1.00 0.00 C ATOM 156 C GLN A 10 -4.608 -5.810 2.569 1.00 0.00 C ATOM 157 O GLN A 10 -5.473 -5.439 1.778 1.00 0.00 O ATOM 158 CB GLN A 10 -2.925 -7.299 1.347 1.00 0.00 C ATOM 159 CG GLN A 10 -1.625 -7.407 0.510 1.00 0.00 C ATOM 160 CD GLN A 10 -0.332 -7.527 1.318 1.00 0.00 C ATOM 161 OE1 GLN A 10 -0.282 -7.683 2.534 1.00 0.00 O ATOM 162 NE2 GLN A 10 0.818 -7.515 0.629 1.00 0.00 N ATOM 0 H GLN A 10 -1.374 -6.390 3.116 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.019 -5.111 1.422 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.932 -8.110 2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.775 -7.459 0.683 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.706 -8.275 -0.145 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.552 -6.529 -0.132 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.805 -7.387 -0.383 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.706 -7.634 1.117 1.00 0.00 H new ATOM 171 N HIS A 11 -4.903 -6.025 3.884 1.00 0.00 N ATOM 172 CA HIS A 11 -6.223 -5.829 4.492 1.00 0.00 C ATOM 173 C HIS A 11 -6.483 -4.393 4.982 1.00 0.00 C ATOM 174 O HIS A 11 -7.508 -4.131 5.603 1.00 0.00 O ATOM 175 CB HIS A 11 -6.516 -6.852 5.650 1.00 0.00 C ATOM 176 CG HIS A 11 -5.740 -6.680 6.948 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.186 -5.881 7.976 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.558 -7.198 7.385 1.00 0.00 C ATOM 179 CE1 HIS A 11 -5.273 -5.955 8.974 1.00 0.00 C ATOM 180 NE2 HIS A 11 -4.266 -6.740 8.659 1.00 0.00 N ATOM 0 H HIS A 11 -4.203 -6.346 4.553 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.919 -6.019 3.675 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.579 -6.801 5.884 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.321 -7.855 5.271 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.935 -7.873 6.816 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.361 -5.432 9.915 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.449 -6.963 9.228 1.00 0.00 H new ATOM 188 N LEU A 12 -5.567 -3.419 4.747 1.00 0.00 N ATOM 189 CA LEU A 12 -5.706 -2.047 5.204 1.00 0.00 C ATOM 190 C LEU A 12 -5.486 -1.116 4.020 1.00 0.00 C ATOM 191 O LEU A 12 -4.515 -0.363 3.977 1.00 0.00 O ATOM 192 CB LEU A 12 -4.642 -1.726 6.301 1.00 0.00 C ATOM 193 CG LEU A 12 -4.672 -2.559 7.597 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.534 -2.085 8.511 1.00 0.00 C ATOM 195 CD2 LEU A 12 -6.013 -2.521 8.354 1.00 0.00 C ATOM 0 H LEU A 12 -4.706 -3.585 4.226 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.702 -1.910 5.625 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.655 -1.839 5.853 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.750 -0.676 6.575 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.541 -3.601 7.304 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.542 -2.666 9.433 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.579 -2.223 8.004 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.671 -1.029 8.746 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.941 -3.135 9.252 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.244 -1.493 8.634 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.804 -2.908 7.712 1.00 0.00 H new ATOM 207 N ASP A 13 -6.366 -1.105 2.986 1.00 0.00 N ATOM 208 CA ASP A 13 -6.150 -0.272 1.797 1.00 0.00 C ATOM 209 C ASP A 13 -6.492 1.222 1.933 1.00 0.00 C ATOM 210 O ASP A 13 -7.332 1.765 1.219 1.00 0.00 O ATOM 211 CB ASP A 13 -6.841 -0.904 0.555 1.00 0.00 C ATOM 212 CG ASP A 13 -6.251 -2.290 0.303 1.00 0.00 C ATOM 213 OD1 ASP A 13 -5.010 -2.370 0.093 1.00 0.00 O ATOM 214 OD2 ASP A 13 -7.027 -3.278 0.332 1.00 0.00 O ATOM 0 H ASP A 13 -7.221 -1.661 2.960 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.068 -0.268 1.664 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.916 -0.978 0.720 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.696 -0.269 -0.319 1.00 0.00 H new ATOM 219 N ASP A 14 -5.774 1.959 2.832 1.00 0.00 N ATOM 220 CA ASP A 14 -5.905 3.403 3.043 1.00 0.00 C ATOM 221 C ASP A 14 -4.856 4.165 2.224 1.00 0.00 C ATOM 222 O ASP A 14 -4.282 5.161 2.657 1.00 0.00 O ATOM 223 CB ASP A 14 -5.792 3.846 4.545 1.00 0.00 C ATOM 224 CG ASP A 14 -6.667 2.987 5.478 1.00 0.00 C ATOM 225 OD1 ASP A 14 -6.320 1.804 5.742 1.00 0.00 O ATOM 226 OD2 ASP A 14 -7.691 3.542 5.958 1.00 0.00 O ATOM 0 H ASP A 14 -5.072 1.536 3.439 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.913 3.649 2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.752 3.779 4.863 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.087 4.892 4.636 1.00 0.00 H new ATOM 231 N CYS A 15 -4.599 3.705 0.976 1.00 0.00 N ATOM 232 CA CYS A 15 -3.667 4.260 0.008 1.00 0.00 C ATOM 233 C CYS A 15 -4.466 5.221 -0.845 1.00 0.00 C ATOM 234 O CYS A 15 -5.614 4.931 -1.187 1.00 0.00 O ATOM 235 CB CYS A 15 -3.043 3.181 -0.952 1.00 0.00 C ATOM 236 SG CYS A 15 -2.241 1.754 -0.156 1.00 0.00 S ATOM 0 H CYS A 15 -5.077 2.882 0.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.842 4.722 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.832 2.809 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.308 3.674 -1.588 1.00 0.00 H new ATOM 241 N CYS A 16 -3.890 6.381 -1.249 1.00 0.00 N ATOM 242 CA CYS A 16 -4.550 7.353 -2.138 1.00 0.00 C ATOM 243 C CYS A 16 -4.787 6.908 -3.602 1.00 0.00 C ATOM 244 O CYS A 16 -5.537 7.539 -4.337 1.00 0.00 O ATOM 245 CB CYS A 16 -3.952 8.792 -2.003 1.00 0.00 C ATOM 246 SG CYS A 16 -5.156 9.914 -1.205 1.00 0.00 S ATOM 0 H CYS A 16 -2.952 6.663 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.569 7.394 -1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.034 8.757 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.686 9.176 -2.988 1.00 0.00 H new ATOM 251 N SER A 17 -4.207 5.743 -3.988 1.00 0.00 N ATOM 252 CA SER A 17 -4.392 4.957 -5.199 1.00 0.00 C ATOM 253 C SER A 17 -5.370 3.786 -4.971 1.00 0.00 C ATOM 254 O SER A 17 -5.838 3.142 -5.909 1.00 0.00 O ATOM 255 CB SER A 17 -3.014 4.372 -5.612 1.00 0.00 C ATOM 256 OG SER A 17 -2.348 3.769 -4.487 1.00 0.00 O ATOM 0 H SER A 17 -3.524 5.296 -3.377 1.00 0.00 H new ATOM 0 HA SER A 17 -4.805 5.603 -5.974 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.152 3.629 -6.398 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.389 5.163 -6.027 1.00 0.00 H new ATOM 0 HG SER A 17 -1.447 3.490 -4.752 1.00 0.00 H new ATOM 262 N ARG A 18 -5.678 3.514 -3.675 1.00 0.00 N ATOM 263 CA ARG A 18 -6.548 2.513 -3.084 1.00 0.00 C ATOM 264 C ARG A 18 -6.089 1.046 -3.064 1.00 0.00 C ATOM 265 O ARG A 18 -6.930 0.184 -2.827 1.00 0.00 O ATOM 266 CB ARG A 18 -8.051 2.663 -3.511 1.00 0.00 C ATOM 267 CG ARG A 18 -8.732 4.038 -3.225 1.00 0.00 C ATOM 268 CD ARG A 18 -10.259 3.923 -3.105 1.00 0.00 C ATOM 269 NE ARG A 18 -10.814 5.281 -2.786 1.00 0.00 N ATOM 270 CZ ARG A 18 -12.115 5.511 -2.594 1.00 0.00 C ATOM 271 NH1 ARG A 18 -12.992 4.522 -2.567 1.00 0.00 N ATOM 272 NH2 ARG A 18 -12.558 6.745 -2.414 1.00 0.00 N ATOM 0 H ARG A 18 -5.254 4.079 -2.939 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.454 2.781 -2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.121 2.466 -4.581 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.626 1.888 -3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.328 4.455 -2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.485 4.736 -4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.685 3.548 -4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.525 3.212 -2.323 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.166 6.065 -2.712 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.679 3.559 -2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.981 4.722 -2.419 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.904 7.528 -2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.553 6.913 -2.268 1.00 0.00 H new ATOM 286 N LYS A 19 -4.786 0.683 -3.246 1.00 0.00 N ATOM 287 CA LYS A 19 -4.400 -0.731 -3.206 1.00 0.00 C ATOM 288 C LYS A 19 -2.969 -0.984 -2.746 1.00 0.00 C ATOM 289 O LYS A 19 -2.019 -0.258 -3.043 1.00 0.00 O ATOM 290 CB LYS A 19 -4.696 -1.503 -4.540 1.00 0.00 C ATOM 291 CG LYS A 19 -4.075 -0.967 -5.848 1.00 0.00 C ATOM 292 CD LYS A 19 -4.517 -1.734 -7.111 1.00 0.00 C ATOM 293 CE LYS A 19 -4.060 -3.200 -7.201 1.00 0.00 C ATOM 294 NZ LYS A 19 -2.582 -3.297 -7.248 1.00 0.00 N ATOM 0 H LYS A 19 -4.020 1.335 -3.415 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.052 -1.141 -2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.361 -2.532 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.777 -1.534 -4.673 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.342 0.084 -5.961 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.989 -1.013 -5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.605 -1.709 -7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.142 -1.202 -7.985 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.437 -3.755 -6.342 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.486 -3.663 -8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.306 -4.265 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.212 -2.628 -7.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.189 -3.067 -6.313 1.00 0.00 H new ATOM 308 N CYS A 20 -2.780 -2.104 -1.992 1.00 0.00 N ATOM 309 CA CYS A 20 -1.499 -2.616 -1.519 1.00 0.00 C ATOM 310 C CYS A 20 -0.995 -3.688 -2.491 1.00 0.00 C ATOM 311 O CYS A 20 -1.749 -4.324 -3.223 1.00 0.00 O ATOM 312 CB CYS A 20 -1.577 -3.153 -0.052 1.00 0.00 C ATOM 313 SG CYS A 20 -0.036 -2.943 0.896 1.00 0.00 S ATOM 0 H CYS A 20 -3.563 -2.687 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.785 -1.792 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.385 -2.640 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.835 -4.212 -0.077 1.00 0.00 H new ATOM 318 N ASN A 21 0.339 -3.869 -2.508 1.00 0.00 N ATOM 319 CA ASN A 21 1.149 -4.723 -3.358 1.00 0.00 C ATOM 320 C ASN A 21 1.306 -6.111 -2.721 1.00 0.00 C ATOM 321 O ASN A 21 0.597 -6.488 -1.797 1.00 0.00 O ATOM 322 CB ASN A 21 2.464 -3.877 -3.420 1.00 0.00 C ATOM 323 CG ASN A 21 3.650 -4.230 -4.266 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.090 -5.360 -4.381 1.00 0.00 O ATOM 325 ND2 ASN A 21 4.335 -3.235 -4.853 1.00 0.00 N ATOM 0 H ASN A 21 0.927 -3.359 -1.849 1.00 0.00 H new ATOM 0 HA ASN A 21 0.753 -4.954 -4.347 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.165 -2.872 -3.719 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.830 -3.809 -2.396 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.189 -3.440 -5.371 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.001 -2.274 -4.781 1.00 0.00 H new ATOM 332 N ARG A 22 2.271 -6.927 -3.183 1.00 0.00 N ATOM 333 CA ARG A 22 2.640 -8.229 -2.631 1.00 0.00 C ATOM 334 C ARG A 22 3.893 -8.109 -1.767 1.00 0.00 C ATOM 335 O ARG A 22 4.046 -8.858 -0.807 1.00 0.00 O ATOM 336 CB ARG A 22 2.690 -9.391 -3.669 1.00 0.00 C ATOM 337 CG ARG A 22 3.031 -9.037 -5.122 1.00 0.00 C ATOM 338 CD ARG A 22 4.457 -8.587 -5.376 1.00 0.00 C ATOM 339 NE ARG A 22 4.380 -7.258 -6.088 1.00 0.00 N ATOM 340 CZ ARG A 22 4.640 -7.098 -7.382 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.730 -8.128 -8.198 1.00 0.00 N ATOM 342 NH2 ARG A 22 4.870 -5.890 -7.862 1.00 0.00 N ATOM 0 H ARG A 22 2.839 -6.677 -3.992 1.00 0.00 H new ATOM 0 HA ARG A 22 1.821 -8.535 -1.980 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.422 -10.120 -3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.719 -9.887 -3.664 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.829 -9.908 -5.745 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.357 -8.246 -5.451 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.004 -8.491 -4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.990 -9.319 -5.982 1.00 0.00 H new ATOM 0 HE ARG A 22 4.113 -6.436 -5.546 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.599 -9.074 -7.841 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.930 -7.979 -9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.848 -5.082 -7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.070 -5.765 -8.854 1.00 0.00 H new ATOM 356 N PHE A 23 4.799 -7.130 -2.061 1.00 0.00 N ATOM 357 CA PHE A 23 5.997 -6.792 -1.290 1.00 0.00 C ATOM 358 C PHE A 23 5.784 -5.892 -0.043 1.00 0.00 C ATOM 359 O PHE A 23 6.765 -5.454 0.551 1.00 0.00 O ATOM 360 CB PHE A 23 7.041 -6.083 -2.214 1.00 0.00 C ATOM 361 CG PHE A 23 7.524 -6.996 -3.310 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.354 -8.090 -3.012 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.211 -6.750 -4.657 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.876 -8.899 -4.034 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.745 -7.538 -5.684 1.00 0.00 C ATOM 366 CZ PHE A 23 8.583 -8.617 -5.375 1.00 0.00 C ATOM 0 H PHE A 23 4.693 -6.537 -2.884 1.00 0.00 H new ATOM 0 HA PHE A 23 6.343 -7.755 -0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.592 -5.192 -2.654 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.890 -5.751 -1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.594 -8.312 -1.983 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.545 -5.937 -4.906 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.505 -9.741 -3.786 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.511 -7.314 -6.714 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.000 -9.226 -6.163 1.00 0.00 H new ATOM 376 N ASN A 24 4.510 -5.600 0.378 1.00 0.00 N ATOM 377 CA ASN A 24 4.108 -4.829 1.571 1.00 0.00 C ATOM 378 C ASN A 24 4.169 -3.315 1.381 1.00 0.00 C ATOM 379 O ASN A 24 4.441 -2.545 2.291 1.00 0.00 O ATOM 380 CB ASN A 24 4.801 -5.277 2.911 1.00 0.00 C ATOM 381 CG ASN A 24 4.731 -6.787 3.129 1.00 0.00 C ATOM 382 OD1 ASN A 24 5.740 -7.422 3.400 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.556 -7.441 3.046 1.00 0.00 N ATOM 0 H ASN A 24 3.699 -5.923 -0.149 1.00 0.00 H new ATOM 0 HA ASN A 24 3.055 -5.087 1.684 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.845 -4.963 2.899 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.325 -4.770 3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.520 -8.447 3.208 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.703 -6.930 2.821 1.00 0.00 H new ATOM 390 N LYS A 25 3.891 -2.855 0.151 1.00 0.00 N ATOM 391 CA LYS A 25 3.969 -1.482 -0.287 1.00 0.00 C ATOM 392 C LYS A 25 2.638 -1.021 -0.873 1.00 0.00 C ATOM 393 O LYS A 25 1.919 -1.812 -1.479 1.00 0.00 O ATOM 394 CB LYS A 25 5.101 -1.523 -1.350 1.00 0.00 C ATOM 395 CG LYS A 25 5.698 -0.213 -1.826 1.00 0.00 C ATOM 396 CD LYS A 25 7.027 -0.421 -2.583 1.00 0.00 C ATOM 397 CE LYS A 25 6.951 -1.203 -3.905 1.00 0.00 C ATOM 398 NZ LYS A 25 6.006 -0.523 -4.825 1.00 0.00 N ATOM 0 H LYS A 25 3.590 -3.480 -0.596 1.00 0.00 H new ATOM 0 HA LYS A 25 4.176 -0.774 0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.912 -2.129 -0.946 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.715 -2.048 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.986 0.294 -2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.867 0.440 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.458 0.559 -2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.719 -0.939 -1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.939 -1.265 -4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.622 -2.225 -3.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.054 -0.969 -5.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.039 -0.605 -4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.262 0.482 -4.905 1.00 0.00 H new ATOM 412 N CYS A 26 2.269 0.287 -0.737 1.00 0.00 N ATOM 413 CA CYS A 26 1.114 0.972 -1.345 1.00 0.00 C ATOM 414 C CYS A 26 1.521 1.289 -2.775 1.00 0.00 C ATOM 415 O CYS A 26 2.484 2.026 -2.992 1.00 0.00 O ATOM 416 CB CYS A 26 0.833 2.334 -0.627 1.00 0.00 C ATOM 417 SG CYS A 26 -0.506 2.460 0.603 1.00 0.00 S ATOM 0 H CYS A 26 2.816 0.924 -0.158 1.00 0.00 H new ATOM 0 HA CYS A 26 0.225 0.346 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.756 2.636 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.631 3.073 -1.402 1.00 0.00 H new ATOM 422 N VAL A 27 0.850 0.696 -3.779 1.00 0.00 N ATOM 423 CA VAL A 27 1.266 0.836 -5.180 1.00 0.00 C ATOM 424 C VAL A 27 0.530 1.996 -5.888 1.00 0.00 C ATOM 425 O VAL A 27 -0.621 2.299 -5.602 1.00 0.00 O ATOM 426 CB VAL A 27 1.163 -0.492 -5.921 1.00 0.00 C ATOM 427 CG1 VAL A 27 -0.281 -1.013 -5.921 1.00 0.00 C ATOM 428 CG2 VAL A 27 1.746 -0.427 -7.353 1.00 0.00 C ATOM 0 H VAL A 27 0.021 0.118 -3.644 1.00 0.00 H new ATOM 0 HA VAL A 27 2.321 1.111 -5.193 1.00 0.00 H new ATOM 0 HB VAL A 27 1.780 -1.206 -5.375 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.326 -1.961 -6.456 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.615 -1.160 -4.894 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.929 -0.288 -6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.645 -1.401 -7.832 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.204 0.320 -7.933 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.800 -0.154 -7.305 1.00 0.00 H new